1-{1-[1-(1-butyl-1H-1,2,4-triazol-5-yl)propan-2-yl]-3,5-dimethyl-1H-pyrazol-4-yl}ethan-1-one

• ChemBase编号: 576910
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(Cc1ncnn1CCCC)C
• Canonical SMILES: CCCCn1ncnc1CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C16H25N5O/c1-6-7-8-20-15(17-10-18-20)9-11(2)21-13(4)16(14(5)22)12(3)19-21/h10-11H,6-9H2,1-5H3
• InChIKey: BWNVNVDBOHZBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(1-butyl-1H-1,2,4-triazol-5-yl)propan-2-yl]-3,5-dimethyl-1H-pyrazol-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[1-(2-butyl-1,2,4-triazol-3-yl)propan-2-yl]-3,5-dimethylpyrazol-4-yl}ethanone
• 别名: 1-{1-[2-(1-butyl-1H-1,2,4-triazol-5-yl)-1-methylethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.324205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8050306
• LogD (pH = 7.4): 1.8061376
• Log P: 1.8061516
• 摩尔折射率: 110.1143 cm^3
• 极化性: 32.584057 Å^3
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.44
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 7